1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one

C12H20BrNO2 — CID 80661560

IUPAC1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCC(Br)CC1
InChIInChI=1S/C12H20BrNO2/c13-10-5-7-14(8-6-10)12(15)4-3-11-2-1-9-16-11/h10-11H,1-9H2
InChIKeyOCFZXAKHEIGXGK-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.33
Rot. Bonds3

About 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one

1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 80661560) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID80661560
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCC(Br)CC1
InChIInChI=1S/C12H20BrNO2/c13-10-5-7-14(8-6-10)12(15)4-3-11-2-1-9-16-11/h10-11H,1-9H2
InChIKeyOCFZXAKHEIGXGK-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one;hydrochloride
CID 119518131
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 80667375
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
2-[(2S)-4-[3-[(2S)-oxolan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515387
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62357278
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65152178

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one (CID 80661560) is 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one is O=C(CCC1CCCO1)N1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is OCFZXAKHEIGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c13-10-5-7-14(8-6-10)12(15)4-3-11-2-1-9-16-11/h10-11H,1-9H2.
What are the key properties of 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one?
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 290.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 80661560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).